CID 454424

Bdbm1340

Structural Information

Molecular Formula
C15H11Cl2N3O2
SMILES
CC1=C2CC2=C(C(=O)N1)NCC3=NC4=C(C=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C15H11Cl2N3O2/c1-6-7-4-8(7)12(15(21)19-6)18-5-11-20-13-9(16)2-3-10(17)14(13)22-11/h2-3,18H,4-5H2,1H3,(H,19,21)
InChIKey
IVDDWHSTTJNOFH-UHFFFAOYSA-N
Compound name
5-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylamino]-2-methyl-3-azabicyclo[4.1.0]hepta-1,5-dien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.02283 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.03011 173.5
[M+Na]+ 358.01205 189.2
[M-H]- 334.01555 179.6
[M+NH4]+ 353.05665 183.7
[M+K]+ 373.98599 180.7
[M+H-H2O]+ 318.02009 166.8
[M+HCOO]- 380.02103 185.8
[M+CH3COO]- 394.03668 185.1
[M+Na-2H]- 355.99750 178.2
[M]+ 335.02228 183.8
[M]- 335.02338 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.